Rename sc-scale-X-gapsys to sc-gapsys-scale-X.

diff --git a/src/gromacs/fileio/tpxio.cpp b/src/gromacs/fileio/tpxio.cpp
index 39943911faed17b4f26efa51f05c207ed1b6b601..4694c7a3ea8db9e93bb2a3de31bf416fc7ef2315 100644 (file)
--- a/src/gromacs/fileio/tpxio.cpp
+++ b/src/gromacs/fileio/tpxio.cpp
@@ -626,15 +626,15 @@ static void do_fepvals(gmx::ISerializer* serializer, t_lambda* fepvals, int file
     if (file_version >= tpxv_SoftcoreGapsys)
     {
         serializer->doInt(reinterpret_cast<int*>(&fepvals->softcoreFunction));
-        serializer->doReal(&fepvals->scScaleLinpointLJGapsys);
-        serializer->doReal(&fepvals->scScaleLinpointQGapsys);
+        serializer->doReal(&fepvals->scGapsysScaleLinpointLJ);
+        serializer->doReal(&fepvals->scGapsysScaleLinpointQ);
         serializer->doReal(&fepvals->scSigmaLJGapsys);
     }
     else
     {
         fepvals->softcoreFunction        = SoftcoreType::Beutler;
-        fepvals->scScaleLinpointLJGapsys = 0.85;
-        fepvals->scScaleLinpointQGapsys  = 0.3;
+        fepvals->scGapsysScaleLinpointLJ = 0.85;
+        fepvals->scGapsysScaleLinpointQ  = 0.3;
         fepvals->scSigmaLJGapsys         = 0.3;
     }
 

diff --git a/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp b/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp
index e9f138e572214fb126162e6bd8d275d7dd21e768..ab1c25185367170939c1ca464888e39f1c14c065 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp
+++ b/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp
@@ -315,8 +315,8 @@ static void nb_free_energy_kernel(const t_nblist&
     const real gmx_unused sigma6_def = scParams.sigma6WithInvalidSigma;
     const real gmx_unused sigma6_min = scParams.sigma6Minimum;
 
-    const real gmx_unused scaleLinpointCoulGapsys = scParams.scaleLinpointCoulGapsys;
-    const real gmx_unused scaleLinpointVdWGapsys  = scParams.scaleLinpointVdWGapsys;
+    const real gmx_unused gapsysScaleLinpointCoul = scParams.gapsysScaleLinpointCoul;
+    const real gmx_unused gapsysScaleLinpointVdW  = scParams.gapsysScaleLinpointVdW;
     const real gmx_unused sigma6VdWGapsys         = scParams.sigma6VdWGapsys;
 
     const bool gmx_unused doShiftForces = ((flags & GMX_NONBONDED_DO_SHIFTFORCE) != 0);
@@ -500,9 +500,9 @@ static void nb_free_energy_kernel(const t_nblist&
             alignas(GMX_SIMD_ALIGNMENT) real gmx_unused preloadAlphaVdwEff[DataTypes::simdRealWidth];
             alignas(GMX_SIMD_ALIGNMENT) real gmx_unused preloadAlphaCoulEff[DataTypes::simdRealWidth];
             alignas(GMX_SIMD_ALIGNMENT)
-                    real gmx_unused preloadScaleLinpointVdWGapsys[DataTypes::simdRealWidth];
+                    real gmx_unused preloadGapsysScaleLinpointVdW[DataTypes::simdRealWidth];
             alignas(GMX_SIMD_ALIGNMENT)
-                    real gmx_unused preloadScaleLinpointCoulGapsys[DataTypes::simdRealWidth];
+                    real gmx_unused preloadGapsysScaleLinpointCoul[DataTypes::simdRealWidth];
             alignas(GMX_SIMD_ALIGNMENT)
                     real gmx_unused preloadSigma6VdWGapsys[NSTATES][DataTypes::simdRealWidth];
             alignas(GMX_SIMD_ALIGNMENT) real preloadLjPmeC6Grid[NSTATES][DataTypes::simdRealWidth];
@@ -515,8 +515,8 @@ static void nb_free_energy_kernel(const t_nblist&
             real gmx_unused preloadSigma6[NSTATES][DataTypes::simdRealWidth];
             real gmx_unused preloadAlphaVdwEff[DataTypes::simdRealWidth];
             real gmx_unused preloadAlphaCoulEff[DataTypes::simdRealWidth];
-            real gmx_unused preloadScaleLinpointVdWGapsys[DataTypes::simdRealWidth];
-            real gmx_unused preloadScaleLinpointCoulGapsys[DataTypes::simdRealWidth];
+            real gmx_unused preloadGapsysScaleLinpointVdW[DataTypes::simdRealWidth];
+            real gmx_unused preloadGapsysScaleLinpointCoul[DataTypes::simdRealWidth];
             real gmx_unused preloadSigma6VdWGapsys[NSTATES][DataTypes::simdRealWidth];
             real            preloadLjPmeC6Grid[NSTATES][DataTypes::simdRealWidth];
 #endif
@@ -601,13 +601,13 @@ static void nb_free_energy_kernel(const t_nblist&
                         const real c12B = nbfp[2 * typeIndices[STATE_B][s] + 1];
                         if (c12A > 0 && c12B > 0)
                         {
-                            preloadScaleLinpointVdWGapsys[s]  = 0;
-                            preloadScaleLinpointCoulGapsys[s] = 0;
+                            preloadGapsysScaleLinpointVdW[s]  = 0;
+                            preloadGapsysScaleLinpointCoul[s] = 0;
                         }
                         else
                         {
-                            preloadScaleLinpointVdWGapsys[s]  = scaleLinpointVdWGapsys;
-                            preloadScaleLinpointCoulGapsys[s] = scaleLinpointCoulGapsys;
+                            preloadGapsysScaleLinpointVdW[s]  = gapsysScaleLinpointVdW;
+                            preloadGapsysScaleLinpointCoul[s] = gapsysScaleLinpointCoul;
                         }
                     }
                 }
@@ -618,8 +618,8 @@ static void nb_free_energy_kernel(const t_nblist&
                     preloadPairIncluded[s]            = false;
                     preloadAlphaVdwEff[s]             = 0;
                     preloadAlphaCoulEff[s]            = 0;
-                    preloadScaleLinpointVdWGapsys[s]  = 0;
-                    preloadScaleLinpointCoulGapsys[s] = 0;
+                    preloadGapsysScaleLinpointVdW[s]  = 0;
+                    preloadGapsysScaleLinpointCoul[s] = 0;
 
                     for (int i = 0; i < NSTATES; i++)
                     {
@@ -680,8 +680,8 @@ static void nb_free_energy_kernel(const t_nblist&
             RealType gmx_unused ljPmeC6Grid[NSTATES];
             RealType gmx_unused alphaVdwEff;
             RealType gmx_unused alphaCoulEff;
-            RealType gmx_unused scaleLinpointVdWGapsysEff;
-            RealType gmx_unused scaleLinpointCoulGapsysEff;
+            RealType gmx_unused gapsysScaleLinpointVdWEff;
+            RealType gmx_unused gapsysScaleLinpointCoulEff;
             RealType gmx_unused sigmaVdWGapsysEff[NSTATES];
             for (int i = 0; i < NSTATES; i++)
             {
@@ -704,8 +704,8 @@ static void nb_free_energy_kernel(const t_nblist&
             }
             if constexpr (softcoreType == KernelSoftcoreType::Gapsys)
             {
-                scaleLinpointVdWGapsysEff  = gmx::load<RealType>(preloadScaleLinpointVdWGapsys);
-                scaleLinpointCoulGapsysEff = gmx::load<RealType>(preloadScaleLinpointCoulGapsys);
+                gapsysScaleLinpointVdWEff  = gmx::load<RealType>(preloadGapsysScaleLinpointVdW);
+                gapsysScaleLinpointCoulEff = gmx::load<RealType>(preloadGapsysScaleLinpointCoul);
             }
 
             // Avoid overflow of r^-12 at distances near zero
@@ -814,7 +814,7 @@ static void nb_free_energy_kernel(const t_nblist&
                                                             rCutoffCoul,
                                                             LFC[i],
                                                             DLF[i],
-                                                            scaleLinpointCoulGapsysEff,
+                                                            gapsysScaleLinpointCoulEff,
                                                             sh_ewald,
                                                             &fScalC[i],
                                                             &vCoul[i],
@@ -838,7 +838,7 @@ static void nb_free_energy_kernel(const t_nblist&
                                                                     rCutoffCoul,
                                                                     LFC[i],
                                                                     DLF[i],
-                                                                    scaleLinpointCoulGapsysEff,
+                                                                    gapsysScaleLinpointCoulEff,
                                                                     krf,
                                                                     crf,
                                                                     &fScalC[i],
@@ -906,7 +906,7 @@ static void nb_free_energy_kernel(const t_nblist&
                                                                LFV[i],
                                                                DLF[i],
                                                                sigmaVdWGapsysEff[i],
-                                                               scaleLinpointVdWGapsysEff,
+                                                               gapsysScaleLinpointVdWEff,
                                                                repulsionShift,
                                                                dispersionShift,
                                                                &fScalV[i],
@@ -1314,7 +1314,7 @@ static KernelFunction dispatchKernel(const bool                 scLambdasOrAlpha
     }
     else // Gapsys
     {
-        if (scParams.scaleLinpointCoulGapsys == 0 && scParams.scaleLinpointVdWGapsys == 0)
+        if (scParams.gapsysScaleLinpointCoul == 0 && scParams.gapsysScaleLinpointVdW == 0)
         {
             return (dispatchKernelOnScLambdasOrAlphasDifference<KernelSoftcoreType::None>(
                     scLambdasOrAlphasDiffer,

diff --git a/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp b/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp
index 686dd7d916fcb8e5ec9df8a9cf93112606668a22..a733bac62b0d78f06f76a2fcd5a0932edf3e9353 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp
+++ b/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp
@@ -235,8 +235,8 @@ public:
         fepVals_.sc_sigma                = 0.3;
         fepVals_.sc_sigma_min            = 0.3;
         fepVals_.bScCoul                 = true;
-        fepVals_.scScaleLinpointLJGapsys = 0.3;
-        fepVals_.scScaleLinpointQGapsys  = 0.3;
+        fepVals_.scGapsysScaleLinpointLJ = 0.3;
+        fepVals_.scGapsysScaleLinpointQ  = 0.3;
         fepVals_.scSigmaLJGapsys         = 0.3;
         fepVals_.softcoreFunction        = SoftcoreType::Beutler;
     }

diff --git a/src/gromacs/gmxpreprocess/readir.cpp b/src/gromacs/gmxpreprocess/readir.cpp
index 5470fb0355a8ab75cbf338e3e43e88a9e2d812d6..0dee5892c1804b44a407d4741a9f3af1474642b4 100644 (file)
--- a/src/gromacs/gmxpreprocess/readir.cpp
+++ b/src/gromacs/gmxpreprocess/readir.cpp
@@ -853,21 +853,21 @@ void check_ir(const char*                    mdparin,
 
         if (fep->softcoreFunction == SoftcoreType::Gapsys)
         {
-            if (fep->scScaleLinpointQGapsys < 0.0)
+            if (fep->scGapsysScaleLinpointQ < 0.0)
             {
                 sprintf(warn_buf,
                         "sc_scale_linpoint_Q_gapsys is equal %g but must be >= 0",
-                        fep->scScaleLinpointQGapsys);
+                        fep->scGapsysScaleLinpointQ);
                 warning_note(wi, warn_buf);
             }
 
-            if ((fep->scScaleLinpointLJGapsys < 0.0) || (fep->scScaleLinpointLJGapsys >= 1.0))
+            if ((fep->scGapsysScaleLinpointLJ < 0.0) || (fep->scGapsysScaleLinpointLJ >= 1.0))
             {
                 sprintf(warn_buf,
                         "sc_scale_linpoint_LJ_gapsys is equal %g but must be in [0,1) when used "
                         "with "
                         "sc_function=gapsys.",
-                        fep->scScaleLinpointLJGapsys);
+                        fep->scGapsysScaleLinpointLJ);
                 warning_note(wi, warn_buf);
             }
         }
@@ -2330,8 +2330,8 @@ void get_ir(const char*     mdparin,
     fep->sc_r_power              = get_ereal(&inp, "sc-r-power", 6.0, wi);
     fep->sc_sigma                = get_ereal(&inp, "sc-sigma", 0.3, wi);
     fep->bScCoul                 = (getEnum<Boolean>(&inp, "sc-coul", wi) != Boolean::No);
-    fep->scScaleLinpointLJGapsys = get_ereal(&inp, "sc-scale-linpoint-LJ-gapsys", 0.85, wi);
-    fep->scScaleLinpointQGapsys  = get_ereal(&inp, "sc-scale-linpoint-Q-gapsys", 0.3, wi);
+    fep->scGapsysScaleLinpointLJ = get_ereal(&inp, "sc-gapsys-scale-linpoint-LJ", 0.85, wi);
+    fep->scGapsysScaleLinpointQ  = get_ereal(&inp, "sc-gapsys-scale-linpoint-Q", 0.3, wi);
     fep->scSigmaLJGapsys         = get_ereal(&inp, "sc-sigma-LJ-gapsys", 0.3, wi);
     fep->dh_hist_size            = get_eint(&inp, "dh_hist_size", 0, wi);
     fep->dh_hist_spacing         = get_ereal(&inp, "dh_hist_spacing", 0.1, wi);

diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment.xml
index ed5a7eb1fce3f5a9f514ce6c92e74320f5c5b5d3..5af66ee0b58d155760ad3b8d2d022e6aea1bf245 100644 (file)
--- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment.xml
+++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment.xml
@@ -255,8 +255,8 @@ sc-power                 = 1
 sc-r-power               = 6
 sc-sigma                 = 0.3
 sc-coul                  = no
-sc-scale-linpoint-LJ-gapsys = 0.85
-sc-scale-linpoint-Q-gapsys = 0.3
+sc-gapsys-scale-linpoint-LJ = 0.85
+sc-gapsys-scale-linpoint-Q = 0.3
 sc-sigma-LJ-gapsys       = 0.3
 separate-dhdl-file       = yes
 dhdl-derivatives         = yes

diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricField.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricField.xml
index 34dea51cca70bce4d72ea8c12a0cc963b2c9cc39..c0c2dbf9e83ca1802f0f58dfae093c37f3a8d4c1 100644 (file)
--- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricField.xml
+++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricField.xml
@@ -255,8 +255,8 @@ sc-power                 = 1
 sc-r-power               = 6
 sc-sigma                 = 0.3
 sc-coul                  = no
-sc-scale-linpoint-LJ-gapsys = 0.85
-sc-scale-linpoint-Q-gapsys = 0.3
+sc-gapsys-scale-linpoint-LJ = 0.85
+sc-gapsys-scale-linpoint-Q = 0.3
 sc-sigma-LJ-gapsys       = 0.3
 separate-dhdl-file       = yes
 dhdl-derivatives         = yes

diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldOscillating.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldOscillating.xml
index 9fc0ed9f5077eab6418b791773af75b9f9e1b094..79c8955092e2591c52c917e4a23374358a0d7f38 100644 (file)
--- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldOscillating.xml
+++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldOscillating.xml
@@ -255,8 +255,8 @@ sc-power                 = 1
 sc-r-power               = 6
 sc-sigma                 = 0.3
 sc-coul                  = no
-sc-scale-linpoint-LJ-gapsys = 0.85
-sc-scale-linpoint-Q-gapsys = 0.3
+sc-gapsys-scale-linpoint-LJ = 0.85
+sc-gapsys-scale-linpoint-Q = 0.3
 sc-sigma-LJ-gapsys       = 0.3
 separate-dhdl-file       = yes
 dhdl-derivatives         = yes

diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldPulsed.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldPulsed.xml
index 902a7b45fe7d5f40914d1e2b023d84224cf24fcb..3c55959c1c4ea2ef73ee4fa3c01ccb0491b8af26 100644 (file)
--- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldPulsed.xml
+++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldPulsed.xml
@@ -255,8 +255,8 @@ sc-power                 = 1
 sc-r-power               = 6
 sc-sigma                 = 0.3
 sc-coul                  = no
-sc-scale-linpoint-LJ-gapsys = 0.85
-sc-scale-linpoint-Q-gapsys = 0.3
+sc-gapsys-scale-linpoint-LJ = 0.85
+sc-gapsys-scale-linpoint-Q = 0.3
 sc-sigma-LJ-gapsys       = 0.3
 separate-dhdl-file       = yes
 dhdl-derivatives         = yes

diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsEmptyLines.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsEmptyLines.xml
index 5ca2760ed362ad5cd16ca2434ee2bd4e2f39d9c0..9637d6b04c2421bfbec7538f98dcb7af05b5ece4 100644 (file)
--- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsEmptyLines.xml
+++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsEmptyLines.xml
@@ -255,8 +255,8 @@ sc-power                 = 1
 sc-r-power               = 6
 sc-sigma                 = 0.3
 sc-coul                  = no
-sc-scale-linpoint-LJ-gapsys = 0.85
-sc-scale-linpoint-Q-gapsys = 0.3
+sc-gapsys-scale-linpoint-LJ = 0.85
+sc-gapsys-scale-linpoint-Q = 0.3
 sc-sigma-LJ-gapsys       = 0.3
 separate-dhdl-file       = yes
 dhdl-derivatives         = yes

diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsImplicitSolventNo.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsImplicitSolventNo.xml
index 5ca2760ed362ad5cd16ca2434ee2bd4e2f39d9c0..9637d6b04c2421bfbec7538f98dcb7af05b5ece4 100644 (file)
--- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsImplicitSolventNo.xml
+++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsImplicitSolventNo.xml
@@ -255,8 +255,8 @@ sc-power                 = 1
 sc-r-power               = 6
 sc-sigma                 = 0.3
 sc-coul                  = no
-sc-scale-linpoint-LJ-gapsys = 0.85
-sc-scale-linpoint-Q-gapsys = 0.3
+sc-gapsys-scale-linpoint-LJ = 0.85
+sc-gapsys-scale-linpoint-Q = 0.3
 sc-sigma-LJ-gapsys       = 0.3
 separate-dhdl-file       = yes
 dhdl-derivatives         = yes

diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsKeyWithoutValue.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsKeyWithoutValue.xml
index 5ca2760ed362ad5cd16ca2434ee2bd4e2f39d9c0..9637d6b04c2421bfbec7538f98dcb7af05b5ece4 100644 (file)
--- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsKeyWithoutValue.xml
+++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsKeyWithoutValue.xml
@@ -255,8 +255,8 @@ sc-power                 = 1
 sc-r-power               = 6
 sc-sigma                 = 0.3
 sc-coul                  = no
-sc-scale-linpoint-LJ-gapsys = 0.85
-sc-scale-linpoint-Q-gapsys = 0.3
+sc-gapsys-scale-linpoint-LJ = 0.85
+sc-gapsys-scale-linpoint-Q = 0.3
 sc-sigma-LJ-gapsys       = 0.3
 separate-dhdl-file       = yes
 dhdl-derivatives         = yes

diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsMimic.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsMimic.xml
index d8cff3f54527902429175e5303e882a8ac224d58..1f967c553d1ec8431a475f8cad006a2337f4186e 100644 (file)
--- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsMimic.xml
+++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsMimic.xml
@@ -255,8 +255,8 @@ sc-power                 = 1
 sc-r-power               = 6
 sc-sigma                 = 0.3
 sc-coul                  = no
-sc-scale-linpoint-LJ-gapsys = 0.85
-sc-scale-linpoint-Q-gapsys = 0.3
+sc-gapsys-scale-linpoint-LJ = 0.85
+sc-gapsys-scale-linpoint-Q = 0.3
 sc-sigma-LJ-gapsys       = 0.3
 separate-dhdl-file       = yes
 dhdl-derivatives         = yes

diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml
index c7b68c0a8bda561f02d3ee62c3a2df5397689232..578a3943b3c7aad7e76f899c891c4175171d9776 100644 (file)
--- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml
+++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml
@@ -255,8 +255,8 @@ sc-power                 = 1
 sc-r-power               = 6
 sc-sigma                 = 0.3
 sc-coul                  = no
-sc-scale-linpoint-LJ-gapsys = 0.85
-sc-scale-linpoint-Q-gapsys = 0.3
+sc-gapsys-scale-linpoint-LJ = 0.85
+sc-gapsys-scale-linpoint-Q = 0.3
 sc-sigma-LJ-gapsys       = 0.3
 separate-dhdl-file       = yes
 dhdl-derivatives         = yes

diff --git a/src/gromacs/listed_forces/pairs.cpp b/src/gromacs/listed_forces/pairs.cpp
index 12b22f51c394f1c6d027ca1199bd3e0a714ac66c..33f2366d4ff64f6fa0835dfcd502aabc3d5fe677 100644 (file)
--- a/src/gromacs/listed_forces/pairs.cpp
+++ b/src/gromacs/listed_forces/pairs.cpp
@@ -201,7 +201,7 @@ static real free_energy_evaluate_single(real
     real       fscal_vdw[2], fscal_elec[2];
     real       velec[2], vvdw[2];
     real       dvdl_elec[2], dvdl_vdw[2];
-    real       scaleLinpointCoulGapsys, scaleLinpointVdWGapsys, sigma6VdWGapsys[2];
+    real       gapsysScaleLinpointCoul, gapsysScaleLinpointVdW, sigma6VdWGapsys[2];
     real       rQ, rLJ;
     real       scaleDvdlRCoul;
     int        i, ntab;
@@ -277,13 +277,13 @@ static real free_energy_evaluate_single(real
         /* only use softcore if one of the states has a zero endstate - softcore is for avoiding infinities!*/
         if ((c12[0] > 0) && (c12[1] > 0))
         {
-            scaleLinpointVdWGapsys  = 0;
-            scaleLinpointCoulGapsys = 0;
+            gapsysScaleLinpointVdW  = 0;
+            gapsysScaleLinpointCoul = 0;
         }
         else
         {
-            scaleLinpointVdWGapsys  = scParams.scaleLinpointVdWGapsys;
-            scaleLinpointCoulGapsys = scParams.scaleLinpointCoulGapsys;
+            gapsysScaleLinpointVdW  = scParams.gapsysScaleLinpointVdW;
+            gapsysScaleLinpointCoul = scParams.gapsysScaleLinpointCoul;
         }
     }
 
@@ -319,7 +319,7 @@ static real free_energy_evaluate_single(real
                 if ((facel != 0) && (LFC[i] < 1))
                 {
                     rQ = gmx::sixthroot(one - LFC[i]) * (one + std::fabs(qq[i] / facel));
-                    rQ *= scaleLinpointCoulGapsys;
+                    rQ *= gapsysScaleLinpointCoul;
                 }
                 else
                 {
@@ -389,7 +389,7 @@ static real free_energy_evaluate_single(real
                 {
 
                     rLJ = gmx::sixthroot(c_twentySixSeventh * sigma6VdWGapsys[i] * (one - LFV[i]));
-                    rLJ *= scaleLinpointVdWGapsys;
+                    rLJ *= gapsysScaleLinpointVdW;
                 }
                 else
                 {
@@ -733,7 +733,7 @@ static real do_pairs_general(int                           ftype,
             }
             else // Gapsys
             {
-                if (scParams.scaleLinpointCoulGapsys == 0 && scParams.scaleLinpointVdWGapsys == 0)
+                if (scParams.gapsysScaleLinpointCoul == 0 && scParams.gapsysScaleLinpointVdW == 0)
                 {
                     fscal = free_energy_evaluate_single<KernelSoftcoreType::None>(
                             r2,

diff --git a/src/gromacs/listed_forces/tests/pairs.cpp b/src/gromacs/listed_forces/tests/pairs.cpp
index f80402cf6cc85f5660a8f6cf4a9670d4d1ecc776..a53d531f526d6f47ac40ceacaf74a376c464d51f 100644 (file)
--- a/src/gromacs/listed_forces/tests/pairs.cpp
+++ b/src/gromacs/listed_forces/tests/pairs.cpp
@@ -169,8 +169,8 @@ public:
         fepVals_.sc_sigma                = 0.3;
         fepVals_.sc_sigma_min            = 0.3;
         fepVals_.bScCoul                 = true;
-        fepVals_.scScaleLinpointLJGapsys = 0.3;
-        fepVals_.scScaleLinpointQGapsys  = 0.3;
+        fepVals_.scGapsysScaleLinpointLJ = 0.3;
+        fepVals_.scGapsysScaleLinpointQ  = 0.3;
         fepVals_.scSigmaLJGapsys         = 0.3;
         fepVals_.softcoreFunction        = SoftcoreType::Beutler;
 

diff --git a/src/gromacs/mdtypes/inputrec.cpp b/src/gromacs/mdtypes/inputrec.cpp
index 97cd3ab7411f315c2048a23bfbb35395eefe6994..60f47d97607d4a881085ce47bfb73eea1169642b 100644 (file)
--- a/src/gromacs/mdtypes/inputrec.cpp
+++ b/src/gromacs/mdtypes/inputrec.cpp
@@ -601,8 +601,8 @@ static void pr_fepvals(FILE* fp, int indent, const t_lambda* fep, gmx_bool bMDPf
     PS("separate-dhdl-file", enumValueToString(fep->separate_dhdl_file));
     PS("dhdl-derivatives", enumValueToString(fep->dhdl_derivatives));
     PS("sc-function", enumValueToString(fep->softcoreFunction));
-    PR("sc-scale-linpoint-LJ-gapsys", fep->scScaleLinpointLJGapsys);
-    PR("sc-scale-linpoint-Q-gapsys", fep->scScaleLinpointQGapsys);
+    PR("sc-gapsys-scale-linpoint-LJ", fep->scGapsysScaleLinpointLJ);
+    PR("sc-gapsys-scale-linpoint-Q", fep->scGapsysScaleLinpointQ);
     PR("sc-sigma-LJ-gapsys", fep->scSigmaLJGapsys);
 };
 
@@ -1354,17 +1354,17 @@ static void cmp_fepvals(FILE* fp, const t_lambda* fep1, const t_lambda* fep2, re
     cmp_double(fp, "inputrec->dh_hist_spacing", -1, fep1->dh_hist_spacing, fep2->dh_hist_spacing, ftol, abstol);
     cmpEnum(fp, "inputrec->fepvals->softcoreFunction", fep1->softcoreFunction, fep2->softcoreFunction);
     cmp_real(fp,
-             "inputrec->fepvals->scScaleLinpointLJGapsys",
+             "inputrec->fepvals->scGapsysScaleLinpointLJ",
              -1,
-             fep1->scScaleLinpointLJGapsys,
-             fep2->scScaleLinpointLJGapsys,
+             fep1->scGapsysScaleLinpointLJ,
+             fep2->scGapsysScaleLinpointLJ,
              ftol,
              abstol);
     cmp_real(fp,
-             "inputrec->fepvals->scScaleLinpointQGapsys",
+             "inputrec->fepvals->scGapsysScaleLinpointQ",
              -1,
-             fep1->scScaleLinpointQGapsys,
-             fep2->scScaleLinpointQGapsys,
+             fep1->scGapsysScaleLinpointQ,
+             fep2->scGapsysScaleLinpointQ,
              ftol,
              abstol);
     cmp_real(fp, "inputrec->fepvals->scSigmaLJGapsys", -1, fep1->scSigmaLJGapsys, fep2->scSigmaLJGapsys, ftol, abstol);

diff --git a/src/gromacs/mdtypes/inputrec.h b/src/gromacs/mdtypes/inputrec.h
index 404d486821de04b0195bae87c7f834cd1d7d12ae..c1407fe5750dbf60bf5735e5e5aeca78d45e1fdc 100644 (file)
--- a/src/gromacs/mdtypes/inputrec.h
+++ b/src/gromacs/mdtypes/inputrec.h
@@ -146,9 +146,9 @@ struct t_lambda
     //! The specific soft-core function to use
     SoftcoreType softcoreFunction = SoftcoreType::Beutler;
     //! scale for the linearization point for the vdw interaction with gapsys soft-core
-    real scScaleLinpointLJGapsys = 0.85;
+    real scGapsysScaleLinpointLJ = 0.85;
     //! scale for the linearization point for the coulomb interaction with gapsys soft-core
-    real scScaleLinpointQGapsys = 0.3;
+    real scGapsysScaleLinpointQ = 0.3;
     //! lower bound for c12/c6 in gapsys soft-core
     real scSigmaLJGapsys = 0.3;
     //! Whether to print the dvdl term associated with this term; if it is not specified as separate, it is lumped with the FEP term

diff --git a/src/gromacs/mdtypes/interaction_const.cpp b/src/gromacs/mdtypes/interaction_const.cpp
index 0db07b5eb929659f07b559f7620910ba3811e650..1f7638a2c71a5895804bbf921e16ebbe7eefd490 100644 (file)
--- a/src/gromacs/mdtypes/interaction_const.cpp
+++ b/src/gromacs/mdtypes/interaction_const.cpp
@@ -55,8 +55,8 @@ interaction_const_t::SoftCoreParameters::SoftCoreParameters(const t_lambda& fepv
     sigma6WithInvalidSigma(gmx::power6(fepvals.sc_sigma)),
     sigma6Minimum(fepvals.bScCoul ? gmx::power6(fepvals.sc_sigma_min) : 0),
     softcoreType(fepvals.softcoreFunction),
-    scaleLinpointVdWGapsys(fepvals.scScaleLinpointLJGapsys),
-    scaleLinpointCoulGapsys(fepvals.scScaleLinpointQGapsys),
+    gapsysScaleLinpointVdW(fepvals.scGapsysScaleLinpointLJ),
+    gapsysScaleLinpointCoul(fepvals.scGapsysScaleLinpointQ),
     sigma6VdWGapsys(gmx::power6(fepvals.scSigmaLJGapsys))
 {
     // This is checked during tpr reading, so we can assert here

diff --git a/src/gromacs/mdtypes/interaction_const.h b/src/gromacs/mdtypes/interaction_const.h
index 035cda1dbe8371ec5f75a182abeb390954f1a1af..79417c41f5f0c9c3b15d43b08dd51e284f50b090 100644 (file)
--- a/src/gromacs/mdtypes/interaction_const.h
+++ b/src/gromacs/mdtypes/interaction_const.h
@@ -130,9 +130,9 @@ struct interaction_const_t
         // soft-core function
         SoftcoreType softcoreType;
         // (gapsys sc) linearization point scaling for vdW interactions
-        real scaleLinpointVdWGapsys;
+        real gapsysScaleLinpointVdW;
         // (gapsys sc) linearization point scaling for Coulomb interactions
-        real scaleLinpointCoulGapsys;
+        real gapsysScaleLinpointCoul;
         // (gapsys sc) lower bound/replacement for c12/c6 in vdw interactions
         real sigma6VdWGapsys;
     };